An empirical many-body potential energy function for modelling ytterbium

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An empirical many-body potential energy function for modelling ytterbium. / Cox, Hazel; Johnston, Roy L.; Ward, Andrew.

In: Journal of Physics Condensed Matter, Vol. 10, No. 42, 26.10.1998, p. 9419-9429.

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@article{fa6ddcb951304978a90c299207ca12db,
title = "An empirical many-body potential energy function for modelling ytterbium",
abstract = "An empirical potential energy function, comprising two- and three-body terms, has been derived for the rare-earth element ytterbium, by fitting parameters to the phonon dispersion curves, elastic constants, lattice energy and lattice distance of the face-centred-cubic (fcc) phase of Yb. This potential reproduces the structural data for fcc Yb, including the negative Cauchy pressure, and correctly accounts for the metastable bcc phase. We predict the bcc phonon dispersion curves (not yet available in the literature) and the activation energy for the Bain transformation between the fcc and bcc phases. The surface energies and relaxations of the high-symmetry surfaces of fcc Yb ((111), (100) and (110)) are calculated for the first time. Furthermore, we predict that the (110) surface of Yb is stable with respect to the 1 × 2 'missing-row' reconstruction.",
author = "Hazel Cox and Johnston, {Roy L.} and Andrew Ward",
year = "1998",
month = oct,
day = "26",
doi = "10.1088/0953-8984/10/42/008",
language = "English",
volume = "10",
pages = "9419--9429",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing",
number = "42",

}

RIS

TY - JOUR

T1 - An empirical many-body potential energy function for modelling ytterbium

AU - Cox, Hazel

AU - Johnston, Roy L.

AU - Ward, Andrew

PY - 1998/10/26

Y1 - 1998/10/26

N2 - An empirical potential energy function, comprising two- and three-body terms, has been derived for the rare-earth element ytterbium, by fitting parameters to the phonon dispersion curves, elastic constants, lattice energy and lattice distance of the face-centred-cubic (fcc) phase of Yb. This potential reproduces the structural data for fcc Yb, including the negative Cauchy pressure, and correctly accounts for the metastable bcc phase. We predict the bcc phonon dispersion curves (not yet available in the literature) and the activation energy for the Bain transformation between the fcc and bcc phases. The surface energies and relaxations of the high-symmetry surfaces of fcc Yb ((111), (100) and (110)) are calculated for the first time. Furthermore, we predict that the (110) surface of Yb is stable with respect to the 1 × 2 'missing-row' reconstruction.

AB - An empirical potential energy function, comprising two- and three-body terms, has been derived for the rare-earth element ytterbium, by fitting parameters to the phonon dispersion curves, elastic constants, lattice energy and lattice distance of the face-centred-cubic (fcc) phase of Yb. This potential reproduces the structural data for fcc Yb, including the negative Cauchy pressure, and correctly accounts for the metastable bcc phase. We predict the bcc phonon dispersion curves (not yet available in the literature) and the activation energy for the Bain transformation between the fcc and bcc phases. The surface energies and relaxations of the high-symmetry surfaces of fcc Yb ((111), (100) and (110)) are calculated for the first time. Furthermore, we predict that the (110) surface of Yb is stable with respect to the 1 × 2 'missing-row' reconstruction.

UR - http://www.scopus.com/inward/record.url?scp=0032180403&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/10/42/008

DO - 10.1088/0953-8984/10/42/008

M3 - Article

AN - SCOPUS:0032180403

VL - 10

SP - 9419

EP - 9429

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 42

ER -